The potential energy curves for the X1Σ g+, B1△g and B′1Σ g+ states of C2 have been studied by using MRC and approximate CI methods, and are benchmarked against the calculations of full configuration in teraction ...The potential energy curves for the X1Σ g+, B1△g and B′1Σ g+ states of C2 have been studied by using MRC and approximate CI methods, and are benchmarked against the calculations of full configuration in teraction (FCI). The results obtained by MRCI method agree with the FCI very well, and even are accu rate enough to compare other approximate methods as benchmark, when the calculations of FCI ar not feasible. The approximate CI methods mentioned in this paper are reliable for treating chemica problems.展开更多
基金Supported by the National Natural Science Foundation of China (Grant No. 20473060)Natural Science Foundation Project of CQ CSTC (Grant No. 2006BB2367)
文摘The potential energy curves for the X1Σ g+, B1△g and B′1Σ g+ states of C2 have been studied by using MRC and approximate CI methods, and are benchmarked against the calculations of full configuration in teraction (FCI). The results obtained by MRCI method agree with the FCI very well, and even are accu rate enough to compare other approximate methods as benchmark, when the calculations of FCI ar not feasible. The approximate CI methods mentioned in this paper are reliable for treating chemica problems.
